4829516 -OEChem-04192419503D 68 72 0 0 0 0 0 0 0999 V2000 5.2284 1.1501 -1.4515 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -4.6222 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -2.1247 -0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 0.8658 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 0.8972 1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 3.7198 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.8100 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 1.1400 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.3556 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 1.5438 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 0.2474 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -3.1464 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -2.6474 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -4.0700 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -3.5921 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 -1.0964 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.2419 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -0.5859 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 1.3137 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -0.1936 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -0.5065 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 0.3758 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 0.2905 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -0.0227 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 1.1093 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4922 1.2953 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5117 0.9590 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 2.6406 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0612 2.7023 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0722 -0.3954 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 0.8528 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 0.7462 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 0.7235 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 0.5013 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0946 0.4813 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9078 0.3714 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 1.4343 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 1.6339 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 2.2219 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 2.0298 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -3.7341 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -2.7012 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -1.8451 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -3.1909 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -3.5399 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -4.8998 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -4.0718 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -3.0630 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -2.1715 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -0.7388 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -0.2564 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -0.8135 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 0.5808 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 0.0214 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5772 1.3071 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 0.5961 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3525 1.6595 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8889 1.3868 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6028 3.0403 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9915 2.7784 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2833 3.4030 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6298 -0.3146 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7615 -0.7666 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2981 -1.1550 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 0.8082 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 0.4136 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0929 0.3779 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7595 0.1829 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 25 2 0 0 0 0 5 32 1 0 0 0 0 6 28 3 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 16 2 3 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 3 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 4829516 > 1 > 5 13 2 14 15 8 12 10 4 1 16 6 3 11 7 9 > 44 1 -0.08 10 0.14 11 -0.14 12 0.37 13 0.37 14 0.28 15 0.28 16 -0.18 17 -0.15 18 0.03 19 0.11 2 -0.56 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.33 26 0.37 27 0.37 28 0.49 3 -0.84 31 0.04 32 0.23 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.56 65 0.15 66 0.15 67 0.15 68 0.15 7 0.1 8 0.14 9 -0.14 > 8.6 > 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 5 1 5 25 31 32 rings 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 2 3 12 13 14 15 rings 6 31 32 33 34 35 36 rings > 36 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0049B14C00000005 > 119.6766 > 50.821 > 102385 1 17834958568876073116 11135926 11 18413101763101367335 12098696 120 18412827975736080719 12522641 33 18412545401591036478 12838862 33 18272359876557044396 13150687 139 17632583747083978726 13617811 41 18336839632578501212 14117953 113 18412829097107991980 14118638 360 18129945568988239929 14937079 2 18338232794893623080 15289351 153 18200873968441137104 15320294 125 18187632615129405610 1577012 14 17632295628710426769 16664035 1 18343022203446468040 19315958 150 18342175597188978690 20105231 36 15140674774900966688 20554085 129 18130496496890369602 20609170 92 18189892020723686749 21403212 168 18411696587088140370 21781055 127 18200051589705346416 22311459 1 18412826888787997456 23569917 315 18200595937681149406 24893992 56 18340488971578617763 249057 3 18341894129526206181 3178227 256 18335704961551633904 335352 9 18411981403470299220 3383291 50 18270682103666058474 3411729 13 18261390014339286683 3633792 109 17917994992833757728 4017518 198 17846505859614863894 4093350 32 17489594424244100831 5385378 56 18410857629134684323 59521660 218 18336825282465186215 6371380 46 18341047519006113232 > 718.92 29.05 3.68 1.43 11.5 4.45 -0.03 -17.94 3.26 -1.53 -0.43 0.82 0.03 1.52 > 1547.447 > 398.9 > 2 5 10 $$$$